托麦汀

托麦汀 基本信息
CAS号 26171-23-3 分子式 C15H15NO3
分子量 257.28400 精确质量 　257.10500
PSA 　59.30000 LogP 　2.19160
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目录
基本信息 物化性质 安全信息 合成路线 毒性 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
26171-23-3
3D弹球模型：
立即前往扯扯看
分子式：
C15H15NO3
分子量：
257.28400
中文名称：
托麦汀
英文名称：
tolmetin
中文别名：
托麦汀;
2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸;
托美汀
英文别名：
tolmetin;
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;
Tolectin;
Tolmetine [INN-French];
[3H]-Tolmetin;
1-methyl-5-(4-methylbenzoyl)pyrrol-2-acetic acid;
1-Methyl-5-p-toluoylpyrrole-2-acetic acid;
Tolmetina [DCIT];
Tolmetino;
Tolmetinum;
2-(1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetic acid;
1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid;
Tolmetina;
5-(p-toluoyl)-1-methylpyrrole-2-acetic acid;
5-(4-methylbenzoyl)-1-methyl-pyrrol-2-ylacetic acid;
Tolmetine
精确分子量/精确质量：
257.10500
极性分子表面积/PSA：
59.30000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
247-497-2
InChI：
InChI=1/C14H13NO3/c1-9-3-5-10(6-4-9)13(16)11-7-8-12(14(17)18)15(11)2/h3-8H,1-2H3,(H,17,18)

物化性质展开↓

外观与性状：
灰白色结晶粉末
密度：
1.18 g/cm3
熔点：
156ºC
沸点：
483.2ºC at 760 mmHg
闪点：
246ºC
水溶解性：
222 mg/L
折射率：
1.589
蒸汽压：
7.77E-10mmHg at 25°C

安全信息展开↓

海关代码：
2933990090

合成路线查看所有的合成路线

  • 52074-58-5

    ethyl 2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetate

  • →

    ~99%

  • 26171-23-3

    托麦汀

  • 26171-22-2

    2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetonitrile

  • →

    ~76%

  • 26171-23-3

    托麦汀

  • 33369-52-7

    托美丁甲酯

  • →

    ~75%

  • 26171-23-3

    托麦汀

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UX9287000
CHEMICAL NAME :
Pyrrole-2-acetic acid, 1-methyl-5-p-toluoyl-
CAS REGISTRY NUMBER :
26171-23-3
BEILSTEIN REFERENCE NO. :
0485305
LAST UPDATED :
199612
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C15-H15-N-O3
MOLECULAR WEIGHT :
257.31
WISWESSER LINE NOTATION :
T5NJ A1 BVR D1& E1VQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
293 mg/kg
TOXIC EFFECTS :
Gastrointestinal - ulceration or bleeding from stomach
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 25,1526,1975
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Rectal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
744 mg/kg
TOXIC EFFECTS :
Biochemical - Metabolism (Intermediary) - effect on inflammation or mediation of inflammation
REFERENCE :
AFTOD7 Archivos de Farmacologia y Toxicologia. (Universidad Complutense, Facultad de Medicina, Departamento Coordinado de Farmacologia, Ciudad Universitaria, Madrid 3, Spain) V.1- 1975- Volume(issue)/page/year: 5,257,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
914 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 38,90,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 38,90,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
680 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 8,45,1977
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1107 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
YHTPAD Yaoxue Tongbao. Bulletin of Pharmacology. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.13-23, 1978-88. For publisher information, see ZYZAEU. Volume(issue)/page/year: 19,460,1984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - species unspecified
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IJMRAQ Indian Journal of Medical Research. (Indian Council of Medical Research, Ansari Nagar, New Delhi 110 029, India) V.1- 1913- Volume(issue)/page/year: 81,621,1985 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
200 mg/kg/4D-I
TOXIC EFFECTS :
Gastrointestinal - ulceration or bleeding from stomach
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 52,454,1980
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
1680 mg/kg/8W-I
TOXIC EFFECTS :
Brain and Coverings - other degenerative changes Liver - other changes Nutritional and Gross Metabolic - changes in metals, not otherwise specified
REFERENCE :
TOLED5 Toxicology Letters. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1977- Volume(issue)/page/year: (Suppl),245,1992 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
20600 ug/kg
SEX/DURATION :
female 21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 30(1),25A,1984

海关数据查看详细

中国海关编码：2933990090

概述：
2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素：
品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:4

5.互变异构体数量:15

6.拓扑分子极性表面积:59.3

7.重原子数量:19

8.表面电荷:0

9.复杂度:347

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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  • 33369-52-7

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